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Compound Detail

CHEMBL3677914

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Cn1nc(-c2cnc3ccc(C(F)(F)F)cn23)c2ccc(C(=O)N3CCCCCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3677914
Phase Preclinical
Structure Type MOL
InChI Key QJVANQWLCDXXMG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
4.92
ALogP
5
HBA
0
HBD
55.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F3N5O
MW 441.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.73

Activity Summary

Ki 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 6.75 6.75 177.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 177.0 nM 6.75 FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitr... -

Data from ChEMBL 36 via Core Engine